Molecule

ID:21690

General Information
Structure
MolImage
Molecular Formula
C₆H₈O₄
Molecular Mass
144.12532
Exact Mass
144.04225874
Charge
0
InChI
InChI=1S/C6H8O4/c1-2-10-6(9)4-3-5(7)8/h3-4H,2H2,1H3,(H,7,8)/b4-3+
InChIKey
XLYMOEINVGRTEX-ONEGZZNKSA-N
Canonic Smiles
CCOC(=O)/C=C/C(=O)O
Isomeric Smiles
C(=O)(/C=C/C(=O)OCC)O
Calculated Properties
JChem
Acid pKa
3.4787405
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.3169829
LogD (pH = 7.4)
-2.686505
Log P
0.695121
Molar Refractivity
34.1247
Polarizability
12.94673
Polar Surface Area
63.6
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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